2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C22H19F2N5O3S2 — CID 46322246

IUPAC2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3cccc(F)c3)nn12
InChIInChI=1S/C22H19F2N5O3S2/c23-16-4-6-19(7-5-16)34(31,32)28-10-8-27(9-11-28)14-18-13-20(30)29-22(25-18)33-21(26-29)15-2-1-3-17(24)12-15/h1-7,12-13H,8-11,14H2
InChIKeyFRZQUWXNPNVQBZ-UHFFFAOYSA-N
MW503.56 g/mol
LogP2.60
Rot. Bonds5

About 2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46322246) has the molecular formula C22H19F2N5O3S2 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46322246
Molecular FormulaC22H19F2N5O3S2
Molecular Weight503.56 g/mol
Exact Mass503.09
IUPAC Name2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3cccc(F)c3)nn12
InChIInChI=1S/C22H19F2N5O3S2/c23-16-4-6-19(7-5-16)34(31,32)28-10-8-27(9-11-28)14-18-13-20(30)29-22(25-18)33-21(26-29)15-2-1-3-17(24)12-15/h1-7,12-13H,8-11,14H2
InChIKeyFRZQUWXNPNVQBZ-UHFFFAOYSA-N
XLogP2.60
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322257
7-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803229
2-(3-fluorophenyl)-7-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803204
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803087
2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322207
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
2-(4-fluorophenyl)-7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802913
7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55831151
7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322148
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254707
2-(4-fluorophenyl)-7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803058
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46322246) is 2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3cccc(F)c3)nn12.
What is the InChIKey of 2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FRZQUWXNPNVQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3S2/c23-16-4-6-19(7-5-16)34(31,32)28-10-8-27(9-11-28)14-18-13-20(30)29-22(25-18)33-21(26-29)15-2-1-3-17(24)12-15/h1-7,12-13H,8-11,14H2.
What are the key properties of 2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 503.56 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-7-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46322246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).